(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate

C28H59NO6P+ — CID 139628941

IUPAC(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCC[N+]1(C)CCCC1
InChIInChI=1S/C28H58NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-33-26-28(30)27-35-36(31,32)34-25-23-29(2)21-18-19-22-29/h28,30H,3-27H2,1-2H3/p+1
InChIKeyCPNNFBTWZNZCBY-UHFFFAOYSA-O
MW536.76 g/mol
LogP7.00
Rot. Bonds26

About (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate

(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate (PubChem CID 139628941) has the molecular formula C28H59NO6P+ and a molecular weight of 536.76 g/mol. Its IUPAC name is (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
PubChem CID139628941
Molecular FormulaC28H59NO6P+
Molecular Weight536.76 g/mol
Exact Mass536.41
IUPAC Name(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCC[N+]1(C)CCCC1
InChIInChI=1S/C28H58NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-33-26-28(30)27-35-36(31,32)34-25-23-29(2)21-18-19-22-29/h28,30H,3-27H2,1-2H3/p+1
InChIKeyCPNNFBTWZNZCBY-UHFFFAOYSA-O
XLogP7.00
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
[1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate
CID 139628939
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
CID 177486261
[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate
CID 132837995
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
CID 90676516

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate?
The IUPAC name of (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate (CID 139628941) is (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate.
What is the SMILES notation for (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate?
The canonical SMILES for (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCC[N+]1(C)CCCC1.
What is the InChIKey of (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate?
The InChIKey is CPNNFBTWZNZCBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H58NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-33-26-28(30)27-35-36(31,32)34-25-23-29(2)21-18-19-22-29/h28,30H,3-27H2,1-2H3/p+1.
What are the key properties of (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate?
(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate has a molecular weight of 536.76 g/mol, XLogP of 7.00, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate is sourced from PubChem (CID 139628941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).